3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide

C9H8BrNO2 — CID 130659208

IUPAC3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide
SMILESC#CC(C)NC(=O)c1occc1Br
InChIInChI=1S/C9H8BrNO2/c1-3-6(2)11-9(12)8-7(10)4-5-13-8/h1,4-6H,2H3,(H,11,12)
InChIKeyNHRLIJVMMDDJBS-UHFFFAOYSA-N
MW242.07 g/mol
LogP1.79
Rot. Bonds2

About 3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide

3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide (PubChem CID 130659208) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide
PubChem CID130659208
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide
SMILESC#CC(C)NC(=O)c1occc1Br
InChIInChI=1S/C9H8BrNO2/c1-3-6(2)11-9(12)8-7(10)4-5-13-8/h1,4-6H,2H3,(H,11,12)
InChIKeyNHRLIJVMMDDJBS-UHFFFAOYSA-N
XLogP1.79
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[(2S)-4-(furan-2-yl)-4-oxobutan-2-yl]furan-2-carboxamide
CID 124591402
5-bromo-N-but-3-yn-2-yl-2-chlorobenzamide
CID 114389823
3-bromofuran-2-carbonyl bromide
CID 88622824
N-(3-aminobutyl)-3-bromofuran-2-carboxamide;hydrochloride
CID 119497771
6-bromo-N-but-3-yn-2-ylpyridine-3-carboxamide
CID 114416382
N-but-3-yn-2-yl-6-oxopyran-3-carboxamide
CID 114418995
N-but-3-yn-2-yl-5-methylfuran-3-carboxamide
CID 114822800
N-(1-cyanoethyl)-3-methylfuran-2-carboxamide
CID 61121242
N-(2-amino-1-cyclopropylethyl)-3-bromofuran-2-carboxamide;hydrochloride
CID 119615808
4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide
CID 114389970
3-bromo-N-(2-methylcyclopropyl)furan-2-carboxamide
CID 130693285
5-bromo-N-but-3-yn-2-yl-2-chloropyridine-4-carboxamide
CID 130572324

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide?
The IUPAC name of 3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide (CID 130659208) is 3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide.
What is the SMILES notation for 3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide?
The canonical SMILES for 3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide is C#CC(C)NC(=O)c1occc1Br.
What is the InChIKey of 3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide?
The InChIKey is NHRLIJVMMDDJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-3-6(2)11-9(12)8-7(10)4-5-13-8/h1,4-6H,2H3,(H,11,12).
What are the key properties of 3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide?
3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide has a molecular weight of 242.07 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-but-3-yn-2-ylfuran-2-carboxamide is sourced from PubChem (CID 130659208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).